(3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

C16H21F2NOS — CID 79907204

IUPAC(3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1ccc(F)c(F)c1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H21F2NOS/c17-13-2-1-11(9-14(13)18)15(19)12-3-6-20-16(10-12)4-7-21-8-5-16/h1-2,9,12,15H,3-8,10,19H2
InChIKeyYMKVWDFYBAHTOP-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.66
Rot. Bonds2

About (3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

(3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 79907204) has the molecular formula C16H21F2NOS and a molecular weight of 313.41 g/mol. Its IUPAC name is (3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
PubChem CID79907204
Molecular FormulaC16H21F2NOS
Molecular Weight313.41 g/mol
Exact Mass313.13
IUPAC Name(3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1ccc(F)c(F)c1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H21F2NOS/c17-13-2-1-11(9-14(13)18)15(19)12-3-6-20-16(10-12)4-7-21-8-5-16/h1-2,9,12,15H,3-8,10,19H2
InChIKeyYMKVWDFYBAHTOP-UHFFFAOYSA-N
XLogP3.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (CID 79907204) is (3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is NC(c1ccc(F)c(F)c1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of (3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is YMKVWDFYBAHTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NOS/c17-13-2-1-11(9-14(13)18)15(19)12-3-6-20-16(10-12)4-7-21-8-5-16/h1-2,9,12,15H,3-8,10,19H2.
What are the key properties of (3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
(3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 313.41 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 79907204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).